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HEAS Data Platform · Materials Science Database

Tl6Si2O7

Alexandria ALEX

Alex-ID: agm005269342 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Tl6Si2O7
Alex-ID
agm005269342
Elements
3
Sites
15
Space group
P3 (#143)
Crystal system
trigonal
Volume
372.80
ų
Cell a
9.3745
Å
Cell b
9.3745
Å
Cell c
4.8984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Si2O7
Tl
6.00 · 40.0%
Si
2.00 · 13.3%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-1.7649
eV/atom
Corrected total energy
-86.2242
eV
Raw total energy
-81.3082
eV

Electronic Structure

Indirect band gap
1.4977
eV
Direct band gap
1.6172
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C7_34_spg143

Decomposition

Tl6Si2O7

Computed at

2023-05-06 23:56:19.341934

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269342).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005269342
data_agm005269342
_cell_length_a     9.37447
_cell_length_b     9.37447
_cell_length_c     4.89840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.80187
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.28413 0.32540 0.72771 1.00000
  Tl2 Tl 0.67460 0.95873 0.72771 1.00000
  Tl3 Tl 0.04127 0.71587 0.72771 1.00000
  Tl4 Tl 0.42375 0.06416 0.19645 1.00000
  Tl5 Tl 0.93584 0.35960 0.19645 1.00000
  Tl6 Tl 0.64040 0.57625 0.19645 1.00000
  Si1 Si 0.00000 0.00000 0.23784 1.00000
  Si2 Si 0.66667 0.33333 0.67844 1.00000
  O1 O 0.85463 0.04175 0.23763 1.00000
  O2 O 0.95825 0.81288 0.23763 1.00000
  O3 O 0.18712 0.14537 0.23763 1.00000
  O4 O 0.77052 0.24302 0.78147 1.00000
  O5 O 0.75698 0.52750 0.78147 1.00000
  O6 O 0.47250 0.22948 0.78147 1.00000
  O7 O 0.66667 0.33333 0.33988 1.00000
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